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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 15YL |
Formula | O508Si254O4Si |
IUPAC InChI Key | XVXGQJJLLPZUDM-BDXOOYSWSA-N |
IUPAC InChI | InChI=1S/H230O508Si254.H4O4Si/c1-563(2,3)217-654-238-587(56,57)240-655(218-564(4,5)6)242-589(60,61)243-656(219-565(7,8)9,241-588(58,59)239-654)369-718-387-676-269-595(72,73)249-660(223-569(19,20)21)251-597(76,77)273-680(391-718)283-609(100,101)282-679-272-596(74,75)250-659(222-568(16,17)18)248-594(70,71)268-675-274-601(84,85)258-663-226-575(32,33)133-518-134-576(34,35)227-664(259-602(86,87)275-676)314-633-166-528-142-584(50,51)235-672-263-606(94,95)277-678-267-591(64,65)245-658(221-567(13,14)15)247-593(68,69)271-682-285-611(104,105)291-688-295-615(112,113)294-687-290-610(102,103)284-681-270-592(66,67)246-657(220-566(10,11)12)244-590(62,63)266-677-276-605(92,93)262-671-234-583(48,49)141-527-165-632(313-663,187-546-188-633)337-702-351-648-203-553-191-636(317-671)169-531-137-579(40,41)230-667-254-598(78,79)252-661-224-573(28,29)129-516-131-577(36,37)228-665-260-603(88,89)278-683-288-613(108,109)292-689-296-616(114,115)297-690-293-614(110,111)289-684-279-604(90,91)261-666-229-578(38,39)132 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Si](O)(O)O.[SiH3]O[Si@]12O[SiH2]O[Si@@]34O[SiH2]O[Si@@]56O[SiH2]O[Si](O)(O)O[SiH2]O[Si@@]78O[Si@]9(O6)O[Si@]6%10O[Si@]%11(O4)O[Si@@]4(O[SiH2]O1)O[SiH2]O[Si@]1%12O[SiH2]O[Si@@]%13(O[SiH3])O[SiH2]O[Si@](O[Si@](O%10)(O%12)O[Si@]%10(O[SiH2]O[Si@](O%11)(O[SiH3])O[SiH2]O[Si@](O9)(O[SiH3])O[SiH2]O%10)O[SiH3])(O[SiH2]O7)O[Si@@]79O[Si@@]%10%11O[Si@@]%12(O[Si@@]%14%15O[Si@@]%16(O3)O[Si@@]3%17O[Si@]%18(O2)O[Si@@]2%19O[SiH2]O[Si@@]%20(O%16)O[SiH2]O[Si](O[Si@](O5)(O%15)O[Si](O)(O)O[Si@](O8)(O%11)O[Si](O)(O)O[SiH2]O[Si@@]5(O9)O[SiH2]O[Si@@]89O[Si@]%11(O%13)O[Si@]%13(O[Si@]%15(O1)O[Si@]1(O[Si@](O4)(O3)O[Si@@]34O[SiH2]O[Si@@]%16(O%18)O[SiH2]O[Si@@](O[SiH2]O2)(O[SiH3])O[Si@@]2%18O[Si@]%21%22O[Si@]%23(O%19)O[Si@@]%19%24O[Si@@]%25(O%17)O[Si@]%17%26O[Si@]%27(O1)O[Si@@]1%28O[Si@]%29(O4)O[Si@]4(O[Si@@](O%16)(O[Si@]%16%30O[SiH2]O[Si@]%31(O%29)O[SiH2]O[Si@]%29%32O[Si@@]%33(O[Si@](O%15)(O[SiH2]O3)O[SiH2]O[Si@]3(O%11)O[SiH2]O[Si@](O[SiH2]O8)(O[SiH3])O[Si@]8%11O[Si@@]%15%34O[Si@@]%35(O9)O[Si@]9%36O[Si@]%37(O%1 |
Number of atoms | 767 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327494 |
Visibility | Public |
Molecule Tags |
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